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Lubabegron

CAT: 0931-T32915-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T32915-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
391920-32-4
Target
Others, Adrenergic Receptor
Related Pathways
GPCR/G Protein, Others, Neuroscience
Bioactivity
Lubabegron (LY488756) is used as an agonist of β3-adrenoreceptor in veterinary.
Smiles
CC(C)(Cc1ccc(Oc2ncccc2C#N)cc1)NC[C@H](O)COc1ccccc1-c1cccs1
Molecular Formula
C29H29N3O3S
Molecular Weight
499.62
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Lubabegron

Lubabegron is a small molecule drug. The usage of the INN stem '-begron' in the name indicates that Lubabegron is a β3​ adrenoreceptor agonists. Lubabegron has a monoisotopic molecular weight of 499.19 Da.

CAS Number391920-32-4
PubChem CID60085980
IUPAC Name2-[4-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile
Molecular FormulaC29H29N3O3S
Molecular Weight499.6
XLogP5.3
Topological Polar Surface Area116
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Heavy Atom Count36
Formal Charge0
Complexity705
SMILES
CC(C)(CC1=CC=C(C=C1)OC2=C(C=CC=N2)C#N)NC[C@@H](COC3=CC=CC=C3C4=CC=CS4)O
InChI
InChI=1S/C29H29N3O3S/c1-29(2,17-21-11-13-24(14-12-21)35-28-22(18-30)7-5-15-31-28)32-19-23(33)20-34-26-9-4-3-8-25(26)27-10-6-16-36-27/h3-16,23,32-33H,17,19-20H2,1-2H3/t23-/m0/s1
InChIKey
WIKLBKJBYSBYLL-QHCPKHFHSA-N
Chemical Structure
2D Structure
2D structure of Lubabegron
CAS: 391920-32-4
CID: 60085980
Formula: C29H29N3O3S
MW: 499.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight499.6
XLogP35.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Exact Mass499.19296297
Monoisotopic Mass499.19296297
Topological Polar Surface Area116 Ų
Heavy Atom Count36
Formal Charge0
Complexity705
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BA5110-10Lubabegron
MBS5811856Lubabegron fumarate
HY-123012ALubabegron (fumarate)

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